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Issue 64, 2014
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Growth mechanisms and mechanical properties of 3D carbon nanotube–graphene junctions: molecular dynamic simulations

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Abstract

The growth process of carbon nanotube (CNT)–graphene 3D junctions on copper templates with nano-holes was simulated with classical molecular dynamic (MD) simulation. The CNT, graphene and their seamlessly C–C bonded junction can form simultaneously on the templates without catalysts. There are two mechanisms of junction formation: (i) CNT growth over the holes that are smaller than 3 nm, and (ii) CNT growth inside the holes that are larger than 3 nm. The tensile strengths of the as-grown C–C junctions, as well as the junctions embedded with metal nanoparticles (catalysts), were determined by a quantum mechanics MD simulation method. Metal nanoparticles as catalysts remaining in the junctions significantly reduce the fracture strength and fracture energy, making them brittle and weak. Among the junctions, the seamlessly C–C bonded junctions show the highest tensile strength and fracture energy due to their unique structure. This work provides a theoretical basis and route for synthesizing high-quality single-layer CNT–graphene nanostructures.

Graphical abstract: Growth mechanisms and mechanical properties of 3D carbon nanotube–graphene junctions: molecular dynamic simulations

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Publication details

The article was received on 01 May 2014, accepted on 15 Jul 2014 and first published on 15 Jul 2014


Article type: Paper
DOI: 10.1039/C4RA04008B
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Citation: RSC Adv., 2014,4, 33848-33854
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    Growth mechanisms and mechanical properties of 3D carbon nanotube–graphene junctions: molecular dynamic simulations

    J. Niu, M. Li and Z. Xia, RSC Adv., 2014, 4, 33848
    DOI: 10.1039/C4RA04008B

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